Results 91 to 100 of about 1,719 (142)

Anisotropic fracture mechanics of pre-cracked T4,4,4-Graphyne Nanosheets: Effects of crack geometry and temperature. [PDF]

PLoS One
Tan C, Ghasemi A.
europepmc   +1 more source

Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.

Digit Discov
Hinostroza Caldas A, Kokorin A, Tkatchenko A, Medrano Sandonas L.   +3 more
europepmc   +1 more source

Basis for selective drug evasion of an aminoglycoside-resistance ribosomal RNA modification. [PDF]

Nat Commun
Dey D, Mattingly JM, Zelinskaya N, Dunham CM, Conn GL.   +4 more
europepmc   +1 more source

A unified moment tensor potential for silicon, oxygen, and silica. [PDF]

NPJ Comput Mater
Zongo K, Sun H, Ouellet-Plamondon C, Béland LK.   +3 more
europepmc   +1 more source

DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations. [PDF]

J Comput Chem
Purtscher FRS, Penz A, Gallmetzer JM, Gamper J, Hofer TS.   +4 more
europepmc   +1 more source

Structural, Mechanical, and Electronic Properties of High-Hardness Silicon Tetranitride. [PDF]

Molecules
Liu L, Qi J, Ding C, Wang D, Zhang S.
europepmc   +1 more source

Machine learning and data-driven methods in computational surface and interface science. [PDF]

NPJ Comput Mater
Hörmann L, Stark WG, Maurer RJ.
europepmc   +1 more source

First principles simulations of transition metals for diodes: challenges and approaches to overcome inaccuracies in calculations. [PDF]

Nanoscale Adv
Petroselli M, Mohebbi E, Pavoni E, Stipa P, Mencarelli D, Laudadio E, Pierantoni L.   +6 more
europepmc   +1 more source

Toward a Generalizable Prediction Model of Molten Salt Mixture Density with Chemistry-Informed Transfer Learning. [PDF]

Chemphyschem
Barra J, Shahbazi S, Birri A, Chahal R, Isah I, Anwar MN, Starkus T, Balaprakash P, Lam S.   +8 more
europepmc   +1 more source

Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields. [PDF]

J Am Chem Soc
Kabylda A, Frank JT, Suárez-Dou S, Khabibrakhmanov A, Medrano Sandonas L, Unke OT, Chmiela S, Müller KR, Tkatchenko A.   +8 more
europepmc   +1 more source